1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one

C14H21BrN2OS — CID 43434813

IUPAC1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(NCc2csc(Br)c2)CC1
InChIInChI=1S/C14H21BrN2OS/c1-10(2)14(18)17-5-3-12(4-6-17)16-8-11-7-13(15)19-9-11/h7,9-10,12,16H,3-6,8H2,1-2H3
InChIKeyHKPZAJLXBLNXBX-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.25
Rot. Bonds4

About 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 43434813) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID43434813
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(NCc2csc(Br)c2)CC1
InChIInChI=1S/C14H21BrN2OS/c1-10(2)14(18)17-5-3-12(4-6-17)16-8-11-7-13(15)19-9-11/h7,9-10,12,16H,3-6,8H2,1-2H3
InChIKeyHKPZAJLXBLNXBX-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one (CID 43434813) is 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(NCc2csc(Br)c2)CC1.
What is the InChIKey of 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is HKPZAJLXBLNXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-10(2)14(18)17-5-3-12(4-6-17)16-8-11-7-13(15)19-9-11/h7,9-10,12,16H,3-6,8H2,1-2H3.
What are the key properties of 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 345.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 43434813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).